Letters in Drug Design & Discovery

G. Perry
University of Texas
San Antonio, TX
USA
Email: lddd@benthamscience.org

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Three Dimensional Molecular Field Analysis of Thiomorpholine Analogs of TACE Inhibitors Using Receptor Based Alignment

Author(s): Malkeet Singh Bahia, Neha Bagga, Rambabu Gundla, Om Silakari.

Abstract:

Thiomorpholine analogs (TML) have been identified as novel class of potent tumor necrosis factor-α converting enzyme (TACE) inhibitors. A computational strategy based on molecular docking studies, followed by MFA analysis has been performed to elucidate the atomic details of the TACE/TML interactions and to identify the most important features impacting TACE inhibitory activity of TMLs. The generated MFA model resulted to be well predictive, and gave r2 test 0.723, conventional r2 0.982 and r2 cv 0.811. The 3D-QSAR field contributions and the structural features of the TACE binding site showed a good correlation. These studies will be useful to design new TACE inhibitors with improved potency.

Keywords: TACE inhibitors, Rheumatoid arthritis, 3D-QSAR, Molecular Field Analysis (MFA), Docking

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Article Details

VOLUME: 7
ISSUE: 4
Year: 2010
Page: [269 - 274]
Pages: 6
DOI: 10.2174/157018010790945779
Price: $58